Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Author(s)
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner, Benjamin Ramberger, Georg Kresse, Theodoros Tsatsoulis, Andreas Grueneis, Angelos Michaelides, Dario Alfe
Organisation(s)
Computational Materials Physics
Journal
The Journal of Physical Chemistry Letters
Volume
10
Pages
358-368
No. of pages
21
ISSN
1948-7185
DOI
https://doi.org/10.1021/acs.jpclett.8b03679
Publication date
02-2019
Publication status
Published
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics, 103006 Chemical physics
Keywords
QUANTUM MONTE-CARLO, HARTREE-FOCK PSEUDOPOTENTIALS, ADAPTED PERTURBATION-THEORY, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, CARBON, SIMULATIONS, GRAPHITE, ADSORPTION, TRANSPORT
Portal url
https://ucris.univie.ac.at/portal/en/publications/physisorption-of-water-on-graphene-subchemical-accuracy-from-manybody-electronic-structure-methods(3d31aec2-e89f-4958-b7ba-08a62c2887e5).html